methyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate

C10H17N5O3 — CID 124841608

IUPACmethyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)NCCCn1ccnn1
InChIInChI=1S/C10H17N5O3/c1-8(13-10(17)18-2)9(16)11-4-3-6-15-7-5-12-14-15/h5,7-8H,3-4,6H2,1-2H3,(H,11,16)(H,13,17)/t8-/m0/s1
InChIKeyAVBSICMJROUDLD-QMMMGPOBSA-N
MW255.28 g/mol
LogP-0.47
Rot. Bonds6

About methyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate

methyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate (PubChem CID 124841608) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is methyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate
PubChem CID124841608
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Namemethyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)NCCCn1ccnn1
InChIInChI=1S/C10H17N5O3/c1-8(13-10(17)18-2)9(16)11-4-3-6-15-7-5-12-14-15/h5,7-8H,3-4,6H2,1-2H3,(H,11,16)(H,13,17)/t8-/m0/s1
InChIKeyAVBSICMJROUDLD-QMMMGPOBSA-N
XLogP-0.47
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate (CID 124841608) is methyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)NCCCn1ccnn1.
What is the InChIKey of methyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate?
The InChIKey is AVBSICMJROUDLD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-8(13-10(17)18-2)9(16)11-4-3-6-15-7-5-12-14-15/h5,7-8H,3-4,6H2,1-2H3,(H,11,16)(H,13,17)/t8-/m0/s1.
What are the key properties of methyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate?
methyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate has a molecular weight of 255.28 g/mol, XLogP of -0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-oxo-1-[3-(triazol-1-yl)propylamino]propan-2-yl]carbamate is sourced from PubChem (CID 124841608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).